GENERAL INFO

Title: 000231344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -706.669589017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5283 -1.6057 0.5500 2.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6888 -76.2457 -85.5545 -5.0286 1.0284 -0.5263

JOB |

Energies

Energy Value Units
SCF Done: -706.669569784 Eh
Zero-point correction 0.234230 Eh
Thermal correction to Energy 0.250421 Eh
Thermal correction to Enthalpy 0.251366 Eh
Thermal correction to Gibbs Free Energy 0.188587 Eh
Sum of electronic and zero-point Energies -706.435339 Eh
Sum of electronic and thermal Energies -706.419148 Eh
Sum of electronic and thermal Enthalpies -706.418204 Eh
Sum of electronic and thermal Free Energies -706.480983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1731 0.3725 -0.5950 2.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6329 -81.2354 -85.5390 1.5185 -1.3735 -0.2252

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